General Information of the Compound
| Compound ID |
CP0868331
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| Compound Name |
(9S,12S,15S)-12-((1H-indol-3-yl)methyl)-N-((S)-1-((S)-1-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-yl)-15-(3-guanidinopropyl)-4-imino-2,11,14,17,20-pentaoxo-1,3,5,10,13,16,21-heptaazacyclopentacosane-9-carboxamide
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| Formula |
C53H81N19O10
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| Molecular Weight |
1144.354
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C53H81N19O10/c1-30(2)26-40(48(80)67-37(13-8-24-62-51(57)58)46(78)69-39(44(54)76)27-31-15-17-33(73)18-16-31)70-47(79)38-14-9-25-63-52(59)72-53(82)64-22-6-5-21-60-42(74)19-20-43(75)66-36(12-7-23-61-50(55)56)45(77)71-41(49(81)68-38)28-32-29-65-35-11-4-3-10-34(32)35/h3-4,10-11,15-18,29-30,36-41,65,73H,5-9,12-14,19-28H2,1-2H3,(H2,54,76)(H,60,74)(H,66,75)(H,67,80)(H,68,81)(H,69,78)(H,70,79)(H,71,77)(H4,55,56,61)(H4,57,58,62)(H4,59,63,64,72,82)/t36-,37-,38-,39-,40-,41-/m0/s1
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| InChIKey |
YXWAKKCWEACOQW-SKGSPYGFSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02259, Neuropeptide Y receptor type 1
Protein ID: PT01611, Neuropeptide Y receptor type 2
Protein ID: PT01909, Neuropeptide Y receptor type 4
Cell-based Assay